1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 839359
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: N1(C(C(=O)NCc2ncccc2)CNCC1)C(=O)CN1C(=O)OCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CN1CCOC1=O)NCc1ccccn1
• InChI: InChI=1S/C16H21N5O4/c22-14(11-20-7-8-25-16(20)24)21-6-5-17-10-13(21)15(23)19-9-12-3-1-2-4-18-12/h1-4,13,17H,5-11H2,(H,19,23)
• InChIKey: WVYGTJXOLYIONU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.286176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4484956
• LogD (pH = 7.4): -2.0246453
• Log P: -1.85776
• 摩尔折射率: 86.8518 cm^3
• 极化性: 34.173286 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.24
• LOG S: -0.68
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5